5367676
 OpenBabel05082101102D

 41 40  0  0  0  0  0  0  0  0999 V2000
    6.3301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367676

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
278

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABADIECDSCAgAAAAgAAAICAAAAAgAAAIAAQACAAAAQAAIAAMAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-hex-3-enyl] non-2-ynoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-nonynoic acid [(Z)-hex-3-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-hex-3-enyl] non-2-ynoate

>  <PUBCHEM_IUPAC_NAME>
[(Z)-hex-3-enyl] non-2-ynoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-hex-3-enyl] non-2-ynoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
non-2-ynoic acid [(Z)-hex-3-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-3-5-7-9-10-11-13-15(16)17-14-12-8-6-4-2/h6,8H,3-5,7,9-10,12,14H2,1-2H3/b8-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
PDPNRGJWKDIKKR-VURMDHGXSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
236.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC#CC(=O)OCCC=CCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC#CC(=O)OCC/C=C\CC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
